N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-methylbenzimidazole-4-carboxamide

C21H22ClN3O2 — CID 138999106

IUPACN-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-methylbenzimidazole-4-carboxamide
SMILESCn1cnc2cccc(C(=O)NCC3(c4ccc(Cl)cc4)CCOCC3)c21
InChIInChI=1S/C21H22ClN3O2/c1-25-14-24-18-4-2-3-17(19(18)25)20(26)23-13-21(9-11-27-12-10-21)15-5-7-16(22)8-6-15/h2-8,14H,9-13H2,1H3,(H,23,26)
InChIKeyLPBSJWZRHDACEM-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.70
Rot. Bonds4

About N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-methylbenzimidazole-4-carboxamide

N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-methylbenzimidazole-4-carboxamide (PubChem CID 138999106) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-methylbenzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-methylbenzimidazole-4-carboxamide
PubChem CID138999106
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC NameN-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-methylbenzimidazole-4-carboxamide
SMILESCn1cnc2cccc(C(=O)NCC3(c4ccc(Cl)cc4)CCOCC3)c21
InChIInChI=1S/C21H22ClN3O2/c1-25-14-24-18-4-2-3-17(19(18)25)20(26)23-13-21(9-11-27-12-10-21)15-5-7-16(22)8-6-15/h2-8,14H,9-13H2,1H3,(H,23,26)
InChIKeyLPBSJWZRHDACEM-UHFFFAOYSA-N
XLogP3.70
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2-methylbenzamide
CID 27449030
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2,3-dimethoxybenzamide
CID 27449051
5-bromo-2-chloro-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]benzamide
CID 27449067
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2-(methylamino)acetamide
CID 119749418
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-methylimidazo[4,5-b]pyridine-6-carboxamide
CID 176502841
2,5-dichloro-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 27448808
N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
CID 86948249
2,4-dichloro-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 1082222
4-chloro-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 40617546
1-amino-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]cyclopropane-1-carboxamide
CID 119749400
N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-fluorobenzamide
CID 42265696
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2-naphthalen-1-ylacetamide
CID 27449167

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-methylbenzimidazole-4-carboxamide?
The IUPAC name of N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-methylbenzimidazole-4-carboxamide (CID 138999106) is N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-methylbenzimidazole-4-carboxamide.
What is the SMILES notation for N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-methylbenzimidazole-4-carboxamide?
The canonical SMILES for N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-methylbenzimidazole-4-carboxamide is Cn1cnc2cccc(C(=O)NCC3(c4ccc(Cl)cc4)CCOCC3)c21.
What is the InChIKey of N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-methylbenzimidazole-4-carboxamide?
The InChIKey is LPBSJWZRHDACEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-25-14-24-18-4-2-3-17(19(18)25)20(26)23-13-21(9-11-27-12-10-21)15-5-7-16(22)8-6-15/h2-8,14H,9-13H2,1H3,(H,23,26).
What are the key properties of N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-methylbenzimidazole-4-carboxamide?
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-methylbenzimidazole-4-carboxamide has a molecular weight of 383.88 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-methylbenzimidazole-4-carboxamide is sourced from PubChem (CID 138999106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).